Robocrystallographer: automated crystal structure text descriptions and analysis

Ganose, Alex M.; Jain, Anubhav

doi:10.1557/mrc.2019.94

Title: Robocrystallographer: automated crystal structure text descriptions and analysis

Abstract

Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.

Authors:

^[1]; Jain, Anubhav ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: 2019-07-15

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Materials Sciences & Engineering Division (SC-22.2)

OSTI Identifier:: 1656534

Grant/Contract Number:: AC02-05CH11231; KC23MP

Resource Type:: Accepted Manuscript

Journal Name:: MRS Communications

Additional Journal Information:: Journal Volume: 9; Journal Issue: 3; Journal ID: ISSN 2159-6859

Publisher:: Materials Research Society - Cambridge University Press

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Ganose, Alex M., and Jain, Anubhav. Robocrystallographer: automated crystal structure text descriptions and analysis.  United States: N. p., 2019. 
Web.  doi:10.1557/mrc.2019.94.

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                    Ganose, Alex M., & Jain, Anubhav. Robocrystallographer: automated crystal structure text descriptions and analysis.  United States.  https://doi.org/10.1557/mrc.2019.94

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                    Ganose, Alex M., and Jain, Anubhav. Mon .  
"Robocrystallographer: automated crystal structure text descriptions and analysis".  United States.  https://doi.org/10.1557/mrc.2019.94.  https://www.osti.gov/servlets/purl/1656534.

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@article{osti_1656534,

  title        = {Robocrystallographer: automated crystal structure text descriptions and analysis},

  author       = {Ganose, Alex M. and Jain, Anubhav},

  abstractNote = {Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.},

  doi          = {10.1557/mrc.2019.94},

  journal      = {MRS Communications},

  number       = 3,

  volume       = 9,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

Copy to clipboard

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Works referencing / citing this record:

Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity
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Title: Robocrystallographer: automated crystal structure text descriptions and analysis

Abstract

Citation Formats

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BiCuSeO: Synthesis and Crystal Structure journal, January 1993

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The significance of crystal structure journal, September 1922

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Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials text, January 2016

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Antiferromagnetic Structure of CrV $O_{4}$ and the Anhydrous Sulfates of Divalent Fe, Ni, and Co
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A complete representation of structure–property relationships in crystals
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ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature
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Band alignment of rutile and anatase TiO2
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Nouvelles applications des paramètres continus à la théorie des formes quadratiques. Premier mémoire. Sur quelques propriétés des formes quadratiques positives parfaites.
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Peierls distortions in two and three dimensions and the structures of AB solids
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Statistical Analysis of Coordination Environments in Oxides
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Charting the complete elastic properties of inorganic crystalline compounds
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Inverse design in search of materials with target functionalities
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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